2-[5-[(4-bromophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid

C15H16BrNO3S2 — CID 90961542

IUPAC2-[5-[(4-bromophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1c(O)c(Cc2ccc(Br)cc2)sc1=S
InChIInChI=1S/C15H16BrNO3S2/c1-8(2)12(14(19)20)17-13(18)11(22-15(17)21)7-9-3-5-10(16)6-4-9/h3-6,8,12,18H,7H2,1-2H3,(H,19,20)
InChIKeyAYPXFVATFNMCGQ-UHFFFAOYSA-N
MW402.34 g/mol
LogP4.62
Rot. Bonds5

About 2-[5-[(4-bromophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid

2-[5-[(4-bromophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid (PubChem CID 90961542) has the molecular formula C15H16BrNO3S2 and a molecular weight of 402.34 g/mol. Its IUPAC name is 2-[5-[(4-bromophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[5-[(4-bromophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid
PubChem CID90961542
Molecular FormulaC15H16BrNO3S2
Molecular Weight402.34 g/mol
Exact Mass400.98
IUPAC Name2-[5-[(4-bromophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1c(O)c(Cc2ccc(Br)cc2)sc1=S
InChIInChI=1S/C15H16BrNO3S2/c1-8(2)12(14(19)20)17-13(18)11(22-15(17)21)7-9-3-5-10(16)6-4-9/h3-6,8,12,18H,7H2,1-2H3,(H,19,20)
InChIKeyAYPXFVATFNMCGQ-UHFFFAOYSA-N
XLogP4.62
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-bromophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[5-[(4-bromophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid (CID 90961542) is 2-[5-[(4-bromophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[5-[(4-bromophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[5-[(4-bromophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)n1c(O)c(Cc2ccc(Br)cc2)sc1=S.
What is the InChIKey of 2-[5-[(4-bromophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid?
The InChIKey is AYPXFVATFNMCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3S2/c1-8(2)12(14(19)20)17-13(18)11(22-15(17)21)7-9-3-5-10(16)6-4-9/h3-6,8,12,18H,7H2,1-2H3,(H,19,20).
What are the key properties of 2-[5-[(4-bromophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid?
2-[5-[(4-bromophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid has a molecular weight of 402.34 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-bromophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoic acid is sourced from PubChem (CID 90961542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).